GENERAL INFO

Title: 000048926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -906.106981468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4395 -1.5321 -0.1596 1.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6522 -124.1667 -129.8317 1.6549 0.3873 -2.8239

JOB |

Energies

Energy Value Units
SCF Done: -906.107097556 Eh
Zero-point correction 0.415560 Eh
Thermal correction to Energy 0.437024 Eh
Thermal correction to Enthalpy 0.437968 Eh
Thermal correction to Gibbs Free Energy 0.363807 Eh
Sum of electronic and zero-point Energies -905.691538 Eh
Sum of electronic and thermal Energies -905.670074 Eh
Sum of electronic and thermal Enthalpies -905.669129 Eh
Sum of electronic and thermal Free Energies -905.743291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4668 -1.4689 0.4387 1.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5315 -123.3213 -130.7014 -1.4564 1.1509 1.6201

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